[
  {
    "molid": "mol18436",
    "smiles": "CN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(Cl)cc1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1[C@@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Cl)cc1)C2",
        "std_free_energy": -3.705373764038086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1[C@@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Cl)cc1)C2",
        "std_free_energy": -8.36831283569336,
        "relative_population": 0.9885849547137782
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]